PC-Compounds ::= { { id { id cid 3239534 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { s, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 29, 30, 30, 30 }, aid2 { 3, 4, 5, 21, 15, 13, 14, 15, 16, 17, 18, 19, 20, 21, 29, 49, 25, 29, 11, 12, 15, 31, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 18, 40, 41, 19, 42, 43, 44, 45, 46, 47, 22, 23, 25, 24, 26, 27, 48, 28, 30, 50, 51, 52, 53, 28, 54, 55, 56, 57, 58, 59 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 3, 10, 0 }, { 2134, 10, -3 }, { 2, 10, 0 }, { 4, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 3809, 10, -3 }, { 25, 10, -1 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 3, 10, 0 }, { 73301, 10, -4 }, { 64641, 10, -4 }, { 81962, 10, -4 }, { 2191, 10, -3 }, { 73301, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 35, 10, -1 }, { 90622, 10, -4 }, { 35369, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 43335, 10, -4 }, { 51306, 10, -4 }, { 3654, 10, -3 }, { 32554, 10, -4 }, { 58101, 10, -4 }, { 62087, 10, -4 }, { 51306, 10, -4 }, { 43335, 10, -4 }, { 59272, 10, -4 }, { 43987, 10, -4 }, { 16013, 10, -4 }, { 67101, 10, -4 }, { 73301, 10, -4 }, { 79501, 10, -4 }, { 73301, 10, -4 }, { 87331, 10, -4 }, { 38644, 10, -4 }, { 87522, 10, -4 }, { 95991, 10, -4 }, { 93722, 10, -4 } }, y { { -24806, 10, -4 }, { 20194, 10, -4 }, { -24806, 10, -4 }, { -24806, 10, -4 }, { -14806, 10, -4 }, { 20194, 10, -4 }, { 30194, 10, -4 }, { -40684, 10, -4 }, { -50194, 10, -4 }, { 5194, 10, -4 }, { 194, 10, -4 }, { 194, 10, -4 }, { -9806, 10, -4 }, { -9806, 10, -4 }, { 15194, 10, -4 }, { 15194, 10, -4 }, { 30194, 10, -4 }, { 20194, 10, -4 }, { 35194, 10, -4 }, { 35194, 10, -4 }, { -34806, 10, -4 }, { 30194, 10, -4 }, { 45194, 10, -4 }, { 35194, 10, -4 }, { -40684, 10, -4 }, { 20194, 10, -4 }, { 50194, 10, -4 }, { 45194, 10, -4 }, { -50194, 10, -4 }, { 30194, 10, -4 }, { 8294, 10, -4 }, { 602, 10, -3 }, { -882, 10, -4 }, { -882, 10, -4 }, { 602, 10, -3 }, { -8729, 10, -4 }, { -15632, 10, -4 }, { -15632, 10, -4 }, { -8729, 10, -4 }, { 10445, 10, -4 }, { 10445, 10, -4 }, { 3602, 10, -3 }, { 29118, 10, -4 }, { 14368, 10, -4 }, { 21271, 10, -4 }, { 39944, 10, -4 }, { 39944, 10, -4 }, { 48294, 10, -4 }, { -38768, 10, -4 }, { -38768, 10, -4 }, { 20194, 10, -4 }, { 13994, 10, -4 }, { 20194, 10, -4 }, { 56394, 10, -4 }, { 48294, 10, -4 }, { -5521, 10, -3 }, { 24825, 10, -4 }, { 27094, 10, -4 }, { 35564, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 20, 20, 21, 22, 23, 24, 27 }, aid2 { 21, 29, 25, 29, 22, 23, 25, 24, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 696, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07BB0004000000000000000000000000001600000003C58 8000000000000001C000001E04104000000D08C1DA043FD197C99002A80235777470CAD23DB112 A009C98D187488886832C09991942008689602C8C8271480800E80000040001200000000008000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-y lsulfonyl)-4-piperidyl]methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-(2,3-dimethylphenyl)-1-piperazinyl]-[1-(1H-imidazol-5-y lsulfonyl)-4-piperidinyl]methanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(1H-imida zol-5-ylsulfonyl)piperidin-4-yl]methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-y lsulfonyl)piperidin-4-yl]methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-y lsulfonyl)piperidin-4-yl]methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-(2,3-dimethylphenyl)piperazino]-[1-(1H-imidazol-5-ylsul fonyl)-4-piperidyl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H29N5O3S/c1-16-4-3-5-19(17(16)2)24-10-12-25(13 -11-24)21(27)18-6-8-26(9-7-18)30(28,29)20-14-22-15-23-20/h3-5,14-15,18H,6-13H2 ,1-2H3,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PBGARCGMRDGQNG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "431.19911098" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H29N5O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "431.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3CCN(CC3)S(=O)(=O)C4=CN=CN4 )C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3CCN(CC3)S(=O)(=O)C4=CN=CN4 )C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 98, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "431.19911098" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }